FMO DATABASE

FMODB ID: LL569

Calculation Name: 1NJ8-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q58635

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	457
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9049087.774869
FMO2-HF: Nuclear repulsion	8863204.916407
FMO2-HF: Total energy	-185882.858462
FMO2-MP2: Total energy	-186431.671179

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ACE )

Summations of interaction energy for fragment #1(A:-1:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
4.419	-1.354	13.735	-5.533	-2.428	-0.016

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.057

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	LEU	0	0.023	0.007	2.965	0.168	1.854	0.079	-0.727	-1.037	-0.003
4	A	2	GLU	-1	-0.847	-0.917	5.661	-0.513	-0.513	0.000	0.000	0.000	0.000
5	A	3	PHE	0	0.078	0.014	8.049	0.150	0.150	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.006	-0.009	9.582	0.094	0.094	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.928	-0.969	8.615	-0.176	-0.176	0.000	0.000	0.000	0.000
8	A	6	TRP	0	0.052	0.058	4.744	-0.187	-0.143	0.000	-0.006	-0.038	0.000
9	A	7	TYR	0	-0.044	-0.042	7.653	0.124	0.124	0.000	0.000	0.000	0.000
10	A	8	SER	0	-0.067	-0.061	10.786	0.038	0.038	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.923	-0.942	8.371	0.590	0.590	0.000	0.000	0.000	0.000
12	A	10	ILE	0	0.057	0.063	8.724	0.021	0.021	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.130	-0.056	10.477	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.965	-0.994	13.174	0.170	0.170	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.951	0.990	9.694	-0.614	-0.614	0.000	0.000	0.000	0.000
16	A	14	ALA	0	-0.024	-0.011	12.831	0.014	0.014	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-1.002	-1.018	14.288	0.176	0.176	0.000	0.000	0.000	0.000
18	A	16	ILE	0	-0.054	-0.038	14.942	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	17	TYR	0	-0.018	-0.029	18.049	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.771	-0.830	19.012	0.113	0.113	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.038	-0.003	19.052	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.851	0.900	20.704	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	21	TYR	0	0.012	0.025	23.497	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.028	0.014	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.047	-0.042	27.791	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.859	0.937	24.012	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.038	0.003	25.092	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	CYS	0	-0.009	-0.002	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.033	0.025	23.396	0.001	0.001	0.000	0.000	0.000	0.000
30	A	28	VAL	0	0.020	-0.004	23.847	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	29	TYR	0	-0.039	-0.036	22.527	0.014	0.014	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.005	0.021	19.828	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	PRO	0	0.005	-0.004	23.149	0.003	0.003	0.000	0.000	0.000	0.000
34	A	32	TYR	0	-0.020	-0.060	16.817	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.133	0.054	20.410	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	34	PHE	0	-0.006	-0.004	21.243	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.989	0.979	23.707	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	36	ILE	0	-0.011	0.025	18.522	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.867	0.922	22.169	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.893	0.961	24.817	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	39	TYR	0	0.010	-0.023	25.453	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	40	THR	0	-0.032	-0.007	23.079	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	41	PHE	0	0.011	-0.021	25.688	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.936	-0.952	28.967	0.067	0.067	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.014	0.012	26.547	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	44	ILE	0	0.004	0.000	30.267	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	ARG	1	0.915	0.949	31.884	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	46	ASN	0	0.085	0.055	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.043	-0.015	31.923	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.061	-0.025	34.998	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.846	-0.919	37.666	0.035	0.035	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-1.003	-1.002	37.569	0.036	0.036	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.109	-0.053	38.887	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	GLY	0	-0.021	-0.014	41.220	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	HIS	0	-0.074	0.028	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.809	-0.907	42.369	0.027	0.027	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.960	-0.996	36.701	0.041	0.041	0.000	0.000	0.000	0.000
58	A	56	ALA	0	-0.018	-0.008	40.917	0.000	0.000	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.038	-0.028	38.831	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	PHE	0	0.011	0.010	41.281	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	PRO	0	0.006	-0.009	41.585	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	MET	0	-0.027	-0.009	36.243	0.000	0.000	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.048	-0.019	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.004	-0.001	41.892	0.000	0.000	0.000	0.000	0.000	0.000
65	A	63	PRO	0	-0.009	-0.001	45.109	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.817	-0.936	48.232	0.006	0.006	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.910	-0.934	49.332	0.008	0.008	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.020	-0.016	48.324	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.004	0.003	42.556	0.000	0.000	0.000	0.000	0.000	0.000
70	A	68	ALA	0	0.050	0.019	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.829	0.918	49.267	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	70	GLH	0	-0.103	-0.076	41.483	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.077	-0.064	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.933	-0.963	46.609	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.016	-0.005	48.641	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	ILE	0	0.071	0.009	45.159	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.865	0.965	43.407	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.058	0.030	40.418	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	PHE	0	-0.030	-0.021	39.264	0.001	0.001	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.911	-0.967	39.766	0.004	0.004	0.000	0.000	0.000	0.000
81	A	79	ASP	-1	-0.912	-0.941	39.440	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.993	-1.004	33.415	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.035	-0.018	37.029	0.003	0.003	0.000	0.000	0.000	0.000
84	A	82	TYR	0	-0.025	-0.001	34.007	0.000	0.000	0.000	0.000	0.000	0.000
85	A	83	TRP	0	0.061	0.010	39.209	0.001	0.001	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.066	-0.037	42.410	0.000	0.000	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.020	-0.004	44.490	0.000	0.000	0.000	0.000	0.000	0.000
88	A	86	HIS	0	-0.016	-0.034	46.990	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.007	0.011	47.622	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.014	-0.010	48.461	0.001	0.001	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.914	0.940	49.071	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.059	0.032	51.512	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	GLN	0	-0.012	0.026	51.625	0.000	0.000	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.054	0.020	48.619	0.000	0.000	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.953	-0.927	52.706	0.009	0.009	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.029	-0.053	51.537	0.000	0.000	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.904	0.955	46.406	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.020	0.022	46.014	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.056	0.039	42.472	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.063	-0.024	37.079	0.001	0.001	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.820	0.931	36.322	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	100	PRO	0	0.066	0.051	36.050	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	THR	0	0.004	-0.027	35.451	0.003	0.003	0.000	0.000	0.000	0.000
104	A	102	SER	0	-0.021	-0.040	37.391	0.003	0.003	0.000	0.000	0.000	0.000
105	A	103	GLU	-1	-0.738	-0.810	40.116	0.011	0.011	0.000	0.000	0.000	0.000
106	A	104	THR	0	-0.014	0.013	42.475	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	PRO	0	-0.005	-0.013	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.024	0.020	41.448	0.000	0.000	0.000	0.000	0.000	0.000
109	A	107	TYR	0	-0.008	-0.015	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.014	-0.010	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	MET	0	-0.036	-0.019	48.354	0.000	0.000	0.000	0.000	0.000	0.000
112	A	110	MET	0	0.040	0.045	46.837	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.981	1.024	50.653	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.130	-0.069	53.547	0.000	0.000	0.000	0.000	0.000	0.000
115	A	113	TRP	0	-0.080	-0.054	47.582	0.001	0.001	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.017	0.006	52.346	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.871	0.939	55.175	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	116	VAL	0	0.014	0.008	58.976	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	HIS	0	0.011	0.004	57.508	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.049	-0.035	56.717	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	ASP	-1	-0.770	-0.865	54.885	0.013	0.013	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.114	0.000	51.141	0.001	0.001	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.012	-0.018	48.462	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	ILE	0	0.006	-0.019	48.137	0.001	0.001	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.879	0.930	43.148	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	124	ILE	0	0.051	0.061	42.926	0.002	0.002	0.000	0.000	0.000	0.000
127	A	125	TYR	0	-0.039	-0.019	36.362	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	GLN	0	0.123	0.085	37.351	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.029	-0.017	31.548	0.000	0.000	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.023	0.005	34.163	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	ASN	0	0.006	-0.009	32.039	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	THR	0	0.014	0.027	32.558	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	131	PHE	0	0.029	-0.006	32.429	0.002	0.002	0.000	0.000	0.000	0.000
134	A	132	ARG	1	0.984	0.962	29.746	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.040	-0.004	31.987	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.832	-0.919	27.819	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	135	THR	0	0.011	0.012	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.945	0.978	26.982	0.015	0.015	0.000	0.000	0.000	0.000
139	A	137	HIS	0	0.039	0.026	21.733	0.010	0.010	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.016	-0.015	22.425	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	ARG	1	0.895	0.937	17.370	0.034	0.034	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.116	0.048	17.390	0.000	0.000	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.013	0.009	18.065	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.032	0.015	17.963	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	143	ARG	1	0.786	0.925	22.089	0.005	0.005	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.003	-0.010	23.061	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.911	0.997	26.080	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.850	-0.958	28.703	0.041	0.041	0.000	0.000	0.000	0.000
149	A	147	ILE	0	-0.062	-0.014	27.776	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.023	-0.004	25.746	0.004	0.004	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.074	-0.043	27.017	0.002	0.002	0.000	0.000	0.000	0.000
152	A	150	PHE	0	-0.013	-0.007	28.499	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	LYS	1	0.885	0.946	31.040	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.829	-0.898	32.989	0.020	0.020	0.000	0.000	0.000	0.000
155	A	153	ALA	0	0.005	-0.037	35.786	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	HIS	0	-0.055	-0.067	38.311	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	THR	0	0.018	0.017	41.777	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.040	0.021	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	HIS	0	0.002	0.015	45.023	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.012	0.010	50.249	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	159	THR	0	0.033	0.016	52.132	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	LYS	1	1.028	1.000	49.470	0.000	0.000	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.969	-0.982	49.305	0.004	0.004	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.815	-0.939	48.750	0.010	0.010	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.002	-0.007	46.455	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.929	-0.963	44.910	0.002	0.002	0.000	0.000	0.000	0.000
167	A	165	ASN	0	-0.018	-0.037	43.912	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLN	0	0.052	0.037	41.092	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.009	0.001	38.952	0.002	0.002	0.000	0.000	0.000	0.000
170	A	168	LYS	1	0.921	0.954	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.932	-0.945	38.982	0.018	0.018	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.027	0.013	36.928	0.002	0.002	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.018	-0.016	34.249	0.002	0.002	0.000	0.000	0.000	0.000
174	A	172	SER	0	-0.020	-0.010	33.959	0.002	0.002	0.000	0.000	0.000	0.000
175	A	173	ILE	0	-0.016	-0.004	33.958	0.003	0.003	0.000	0.000	0.000	0.000
176	A	174	TYR	0	-0.008	-0.015	30.607	0.005	0.005	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.924	0.986	29.681	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	176	LYS	1	1.001	0.999	29.454	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	177	PHE	0	0.000	0.001	26.571	0.005	0.005	0.000	0.000	0.000	0.000
180	A	178	PHE	0	0.060	0.014	24.910	0.007	0.007	0.000	0.000	0.000	0.000
181	A	179	ASP	-1	-0.844	-0.911	24.862	0.037	0.037	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.132	-0.066	25.563	0.007	0.007	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.019	-0.003	22.361	0.011	0.011	0.000	0.000	0.000	0.000
184	A	182	GLY	0	-0.049	-0.038	21.404	0.013	0.013	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.047	-0.036	20.112	0.005	0.005	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.011	0.017	19.476	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	185	TYR	0	0.000	-0.015	22.443	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.023	0.006	25.214	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	187	ILE	0	-0.054	-0.024	27.581	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	SER	0	0.047	0.029	30.288	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	189	LYS	1	0.917	0.955	32.843	0.012	0.012	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.753	0.865	28.573	0.010	0.010	0.000	0.000	0.000	0.000
193	A	191	PRO	0	0.087	0.058	34.835	0.002	0.002	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.912	-0.945	38.120	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	193	TRP	0	-0.094	-0.073	36.470	0.002	0.002	0.000	0.000	0.000	0.000
196	A	194	ASP	-1	-0.880	-0.937	33.639	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.856	0.949	36.356	0.011	0.011	0.000	0.000	0.000	0.000
198	A	196	PHE	0	0.004	-0.018	35.846	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.039	0.004	38.665	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.048	0.037	41.719	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	199	ALA	0	-0.086	-0.060	41.078	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.938	-0.966	43.092	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	201	TYR	0	0.044	0.017	39.961	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	202	THR	0	-0.041	-0.034	35.124	0.003	0.003	0.000	0.000	0.000	0.000
205	A	203	MET	0	0.000	0.009	35.315	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.010	-0.022	30.608	0.003	0.003	0.000	0.000	0.000	0.000
207	A	205	PHE	0	0.012	0.018	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.721	-0.875	25.426	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	207	THR	0	-0.012	-0.004	20.431	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	ILE	0	0.001	-0.002	18.502	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	209	PHE	0	-0.032	0.008	14.850	0.011	0.011	0.000	0.000	0.000	0.000
212	A	210	PRO	0	0.019	-0.014	11.242	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.816	-0.922	12.864	-0.163	-0.163	0.000	0.000	0.000	0.000
214	A	212	GLY	0	-0.041	-0.009	14.335	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	213	ARG	1	0.917	0.972	16.173	0.131	0.131	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.016	-0.025	19.117	0.009	0.009	0.000	0.000	0.000	0.000
217	A	215	MET	0	-0.021	-0.018	20.776	0.005	0.005	0.000	0.000	0.000	0.000
218	A	216	GLN	0	0.070	0.066	22.662	0.002	0.002	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.084	-0.057	22.359	0.005	0.005	0.000	0.000	0.000	0.000
220	A	218	ALA	0	-0.019	-0.001	25.562	0.005	0.005	0.000	0.000	0.000	0.000
221	A	219	THR	0	-0.089	-0.043	29.011	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	220	VAL	0	0.046	0.025	32.417	0.003	0.003	0.000	0.000	0.000	0.000
223	A	221	HIS	1	0.887	0.959	35.403	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	222	ASN	0	0.026	0.036	39.035	0.003	0.003	0.000	0.000	0.000	0.000
225	A	223	LEU	0	0.018	0.009	41.669	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.045	0.038	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	225	GLN	0	0.009	0.005	48.455	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ASN	0	-0.021	0.007	46.560	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	PHE	0	0.024	0.020	43.280	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	SER	0	0.016	-0.053	48.815	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	LYS	1	0.942	0.983	51.499	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	THR	0	-0.027	-0.013	50.432	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	PHE	0	-0.038	-0.036	47.765	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	GLU	-1	-0.960	-0.985	52.689	0.007	0.007	0.000	0.000	0.000	0.000
235	A	233	ILE	0	-0.049	-0.009	49.910	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	ILE	0	-0.058	-0.034	54.269	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	PHE	0	0.042	-0.004	54.849	0.001	0.001	0.000	0.000	0.000	0.000
238	A	236	GLU	-1	-0.929	-0.976	58.719	0.007	0.007	0.000	0.000	0.000	0.000
239	A	237	THR	0	0.016	0.008	59.730	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	PRO	0	-0.004	-0.011	60.062	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.074	-0.048	62.912	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	GLY	0	0.010	0.015	64.948	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.908	-0.948	64.425	0.004	0.004	0.000	0.000	0.000	0.000
244	A	242	LYS	1	0.864	0.938	61.766	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	243	ASP	-1	-0.852	-0.936	57.401	0.004	0.004	0.000	0.000	0.000	0.000
246	A	244	TYR	0	-0.053	-0.004	54.494	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.060	0.024	51.527	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	TYR	0	-0.025	0.034	49.258	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	247	GLN	0	0.043	0.002	45.447	0.001	0.001	0.000	0.000	0.000	0.000
250	A	248	THR	0	-0.051	-0.051	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	CYS	0	-0.004	0.027	39.267	0.001	0.001	0.000	0.000	0.000	0.000
252	A	250	TYR	0	0.006	-0.089	35.085	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.038	-0.006	33.203	0.002	0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.007	0.013	28.044	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	SER	0	0.046	0.013	26.715	0.000	0.000	0.000	0.000	0.000	0.000
256	A	254	ASP	-1	-0.742	-0.879	23.279	0.065	0.065	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.965	0.980	21.931	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	VAL	0	0.019	0.037	21.146	0.002	0.002	0.000	0.000	0.000	0.000
259	A	257	ILE	0	0.089	0.083	19.329	0.007	0.007	0.000	0.000	0.000	0.000
260	A	258	ALA	0	-0.007	0.010	17.616	0.021	0.021	0.000	0.000	0.000	0.000
261	A	259	SER	0	-0.031	-0.080	16.335	0.012	0.012	0.000	0.000	0.000	0.000
262	A	260	ILE	0	-0.089	-0.039	16.752	0.008	0.008	0.000	0.000	0.000	0.000
263	A	261	ILE	0	-0.056	-0.043	12.942	0.026	0.026	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.005	-0.004	12.092	0.035	0.035	0.000	0.000	0.000	0.000
265	A	263	ILE	0	-0.001	0.002	12.495	0.026	0.026	0.000	0.000	0.000	0.000
266	A	264	HIS	1	0.800	0.918	13.795	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	265	GLY	0	-0.028	0.005	10.653	0.032	0.032	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.750	-0.882	7.325	0.799	0.799	0.000	0.000	0.000	0.000
269	A	267	GLU	-1	-0.875	-0.896	2.037	6.193	-1.429	13.657	-4.802	-1.233	-0.013
270	A	268	LYS	1	0.858	0.930	3.963	-1.270	-1.151	-0.001	0.002	-0.120	0.000
271	A	269	GLY	0	-0.007	-0.035	6.384	-0.308	-0.308	0.000	0.000	0.000	0.000
272	A	270	LEU	0	-0.016	0.002	8.381	-0.109	-0.109	0.000	0.000	0.000	0.000
273	A	271	ILE	0	-0.018	-0.002	10.710	0.030	0.030	0.000	0.000	0.000	0.000
274	A	272	LEU	0	-0.068	-0.019	13.867	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	273	PRO	0	0.064	0.046	16.858	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	PRO	0	0.057	0.018	19.940	0.003	0.003	0.000	0.000	0.000	0.000
277	A	275	ILE	0	-0.039	-0.006	22.398	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	276	VAL	0	0.018	-0.004	20.643	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	277	ALA	0	0.013	0.014	20.855	0.009	0.009	0.000	0.000	0.000	0.000
280	A	278	PRO	0	-0.072	-0.016	20.488	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	279	ILE	0	-0.013	-0.011	21.816	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	280	GLN	0	-0.024	-0.016	21.600	0.013	0.013	0.000	0.000	0.000	0.000
283	A	281	VAL	0	0.029	0.004	22.211	0.010	0.010	0.000	0.000	0.000	0.000
284	A	282	VAL	0	0.014	0.019	20.411	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	283	ILE	0	-0.013	-0.006	23.036	0.001	0.001	0.000	0.000	0.000	0.000
286	A	284	VAL	0	0.003	-0.013	21.064	0.002	0.002	0.000	0.000	0.000	0.000
287	A	285	PRO	0	0.021	0.017	24.458	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	286	LEU	0	-0.062	-0.029	23.663	0.005	0.005	0.000	0.000	0.000	0.000
289	A	287	ILE	0	0.019	0.017	26.941	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	288	PHE	0	0.015	-0.012	26.784	0.003	0.003	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.941	0.962	31.363	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	290	GLY	0	0.019	0.022	34.370	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	291	LYS	1	0.895	0.951	35.063	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	292	GLU	-1	-0.831	-0.923	33.799	0.074	0.074	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.939	-0.970	34.305	0.069	0.069	0.000	0.000	0.000	0.000
296	A	294	ILE	0	0.056	0.013	35.199	0.002	0.002	0.000	0.000	0.000	0.000
297	A	295	VAL	0	-0.001	0.020	29.987	0.001	0.001	0.000	0.000	0.000	0.000
298	A	296	MET	0	0.011	-0.001	32.074	0.003	0.003	0.000	0.000	0.000	0.000
299	A	297	GLU	-1	-0.949	-0.963	33.237	0.069	0.069	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.923	0.919	32.532	-0.068	-0.068	0.000	0.000	0.000	0.000
301	A	299	ALA	0	-0.059	-0.025	30.036	0.003	0.003	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.994	0.997	31.341	-0.078	-0.078	0.000	0.000	0.000	0.000
303	A	301	GLH	0	0.000	0.010	34.106	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	302	ILE	0	-0.004	-0.022	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	303	TYR	0	0.012	0.000	31.058	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.944	-0.976	32.020	0.068	0.068	0.000	0.000	0.000	0.000
307	A	305	LYS	1	0.915	0.966	33.855	-0.064	-0.064	0.000	0.000	0.000	0.000
308	A	306	LEU	0	-0.018	-0.022	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.887	0.951	31.876	-0.075	-0.075	0.000	0.000	0.000	0.000
310	A	308	GLY	0	-0.038	0.000	33.211	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	309	LYS	1	0.948	0.985	30.774	-0.076	-0.076	0.000	0.000	0.000	0.000
312	A	310	PHE	0	-0.011	-0.020	28.012	0.003	0.003	0.000	0.000	0.000	0.000
313	A	311	ARG	1	0.900	0.966	25.682	-0.113	-0.113	0.000	0.000	0.000	0.000
314	A	312	VAL	0	0.006	0.004	26.088	0.012	0.012	0.000	0.000	0.000	0.000
315	A	313	HIS	0	0.015	0.003	23.664	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	314	ILE	0	0.027	0.017	25.570	0.008	0.008	0.000	0.000	0.000	0.000
317	A	315	ASP	-1	-0.801	-0.879	22.669	0.206	0.206	0.000	0.000	0.000	0.000
318	A	316	ASP	-1	-0.925	-0.967	25.533	0.112	0.112	0.000	0.000	0.000	0.000
319	A	317	ARG	1	0.823	0.880	19.955	-0.212	-0.212	0.000	0.000	0.000	0.000
320	A	318	ASP	-1	-0.864	-0.890	26.666	0.121	0.121	0.000	0.000	0.000	0.000
321	A	319	ILE	0	0.038	0.002	20.813	0.008	0.008	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.905	0.986	15.202	-0.276	-0.276	0.000	0.000	0.000	0.000
323	A	321	PRO	0	0.114	0.039	20.116	0.021	0.021	0.000	0.000	0.000	0.000
324	A	322	GLY	0	-0.018	-0.027	17.043	0.020	0.020	0.000	0.000	0.000	0.000
325	A	323	ARG	1	1.000	1.002	15.676	-0.227	-0.227	0.000	0.000	0.000	0.000
326	A	324	LYS	1	0.911	0.972	16.270	-0.140	-0.140	0.000	0.000	0.000	0.000
327	A	325	PHE	0	-0.030	-0.045	15.643	0.022	0.022	0.000	0.000	0.000	0.000
328	A	326	ASN	0	-0.033	-0.022	10.010	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	327	ASP	-1	-0.866	-0.928	13.008	0.409	0.409	0.000	0.000	0.000	0.000
330	A	328	TRP	0	-0.065	-0.082	15.071	0.004	0.004	0.000	0.000	0.000	0.000
331	A	329	GLU	-1	-0.895	-0.961	10.206	0.712	0.712	0.000	0.000	0.000	0.000
332	A	330	ILE	0	0.062	0.048	9.913	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	331	LYS	1	0.887	0.948	11.471	-0.319	-0.319	0.000	0.000	0.000	0.000
334	A	332	GLY	0	0.017	0.028	13.493	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	333	VAL	0	-0.050	-0.019	14.488	-0.047	-0.047	0.000	0.000	0.000	0.000
336	A	334	PRO	0	-0.016	0.005	17.117	0.012	0.012	0.000	0.000	0.000	0.000
337	A	335	LEU	0	0.039	0.015	17.946	0.008	0.008	0.000	0.000	0.000	0.000
338	A	336	ARG	1	0.898	0.970	15.368	-0.296	-0.296	0.000	0.000	0.000	0.000
339	A	337	ILE	0	-0.008	-0.014	20.748	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	338	GLU	-1	-0.945	-0.971	20.294	0.195	0.195	0.000	0.000	0.000	0.000
341	A	339	VAL	0	0.037	0.010	24.112	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	340	GLY	0	0.042	0.016	27.757	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	PRO	0	0.027	-0.009	28.698	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	342	LYS	1	0.896	0.951	30.453	-0.067	-0.067	0.000	0.000	0.000	0.000
345	A	343	ASP	-1	-0.859	-0.947	27.361	0.100	0.100	0.000	0.000	0.000	0.000
346	A	344	ILE	0	0.038	0.036	30.530	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	345	GLU	-1	-0.980	-0.979	33.470	0.052	0.052	0.000	0.000	0.000	0.000
348	A	346	ASN	0	-0.034	-0.024	32.974	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	347	LYS	1	0.905	0.946	35.096	-0.056	-0.056	0.000	0.000	0.000	0.000
350	A	348	LYS	1	0.896	0.962	30.336	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	349	ILE	0	0.037	0.027	27.508	0.002	0.002	0.000	0.000	0.000	0.000
352	A	350	THR	0	-0.047	-0.027	23.475	0.002	0.002	0.000	0.000	0.000	0.000
353	A	351	LEU	0	-0.023	-0.012	22.747	0.009	0.009	0.000	0.000	0.000	0.000
354	A	352	PHE	0	-0.010	-0.020	13.010	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	353	ARG	1	0.858	0.906	17.296	-0.136	-0.136	0.000	0.000	0.000	0.000
356	A	354	ARG	1	0.711	0.906	9.245	-0.619	-0.619	0.000	0.000	0.000	0.000
357	A	355	ASP	-1	-0.681	-0.842	13.114	0.234	0.234	0.000	0.000	0.000	0.000
358	A	356	THR	0	-0.070	-0.054	12.676	0.023	0.023	0.000	0.000	0.000	0.000
359	A	357	MET	0	-0.086	-0.035	7.731	0.039	0.039	0.000	0.000	0.000	0.000
360	A	358	GLU	-1	-0.873	-0.912	13.511	0.108	0.108	0.000	0.000	0.000	0.000
361	A	359	LYS	1	0.876	0.927	16.614	-0.177	-0.177	0.000	0.000	0.000	0.000
362	A	360	PHE	0	0.015	0.015	19.218	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	361	GLN	0	-0.003	-0.002	22.929	0.003	0.003	0.000	0.000	0.000	0.000
364	A	362	VAL	0	0.028	0.009	26.291	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	363	ASP	-1	-0.850	-0.929	29.334	0.060	0.060	0.000	0.000	0.000	0.000
366	A	364	GLU	-1	-0.837	-0.882	32.647	0.070	0.070	0.000	0.000	0.000	0.000
367	A	365	THR	0	-0.045	-0.033	33.591	0.000	0.000	0.000	0.000	0.000	0.000
368	A	366	GLN	0	0.044	0.010	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	367	LEU	0	-0.002	0.018	28.758	0.002	0.002	0.000	0.000	0.000	0.000
370	A	368	MET	0	-0.013	-0.003	30.535	0.004	0.004	0.000	0.000	0.000	0.000
371	A	369	GLU	-1	-0.870	-0.942	31.324	0.059	0.059	0.000	0.000	0.000	0.000
372	A	370	VAL	0	0.014	0.007	26.837	0.002	0.002	0.000	0.000	0.000	0.000
373	A	371	VAL	0	-0.030	-0.013	26.325	0.005	0.005	0.000	0.000	0.000	0.000
374	A	372	GLU	-1	-0.927	-0.952	26.600	0.078	0.078	0.000	0.000	0.000	0.000
375	A	373	LYS	1	0.970	0.993	27.457	-0.056	-0.056	0.000	0.000	0.000	0.000
376	A	374	THR	0	-0.054	-0.046	22.498	0.002	0.002	0.000	0.000	0.000	0.000
377	A	375	LEU	0	0.007	0.002	22.621	0.010	0.010	0.000	0.000	0.000	0.000
378	A	376	ASN	0	-0.035	-0.019	23.561	0.001	0.001	0.000	0.000	0.000	0.000
379	A	377	ASN	0	0.036	0.014	21.787	0.011	0.011	0.000	0.000	0.000	0.000
380	A	378	ILE	0	0.038	0.022	18.247	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	379	MET	0	-0.032	0.017	19.931	0.005	0.005	0.000	0.000	0.000	0.000
382	A	380	GLU	-1	-0.955	-0.982	21.159	0.046	0.046	0.000	0.000	0.000	0.000
383	A	381	ASN	0	0.002	-0.004	17.093	0.012	0.012	0.000	0.000	0.000	0.000
384	A	382	ILE	0	0.010	-0.002	16.434	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	383	LYS	1	0.902	0.956	17.644	-0.052	-0.052	0.000	0.000	0.000	0.000
386	A	384	ASN	0	0.008	0.021	20.433	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	385	ARG	1	0.947	0.981	13.739	-0.129	-0.129	0.000	0.000	0.000	0.000
388	A	386	ALA	0	-0.031	-0.011	16.870	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	387	TRP	0	0.031	-0.012	17.909	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	388	GLU	-1	-0.880	-0.938	18.328	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	389	LYS	1	0.886	0.942	12.985	0.117	0.117	0.000	0.000	0.000	0.000
392	A	390	PHE	0	-0.048	-0.006	17.284	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	391	GLU	-1	-0.880	-0.966	20.125	-0.028	-0.028	0.000	0.000	0.000	0.000
394	A	392	ASN	0	-0.064	-0.030	18.323	0.003	0.003	0.000	0.000	0.000	0.000
395	A	393	PHE	0	-0.092	-0.057	15.349	-0.019	-0.019	0.000	0.000	0.000	0.000
396	A	394	ILE	0	-0.030	0.004	20.882	0.000	0.000	0.000	0.000	0.000	0.000
397	A	395	THR	0	-0.032	-0.001	24.558	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	396	ILE	0	-0.050	-0.032	27.017	0.003	0.003	0.000	0.000	0.000	0.000
399	A	397	LEU	0	-0.002	0.017	30.494	0.000	0.000	0.000	0.000	0.000	0.000
400	A	398	GLU	-1	-0.925	-0.972	32.867	-0.044	-0.044	0.000	0.000	0.000	0.000
401	A	399	ASP	-1	-0.915	-0.977	36.113	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	400	ILE	0	-0.011	-0.004	35.861	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	401	ASN	0	0.068	0.046	35.768	0.002	0.002	0.000	0.000	0.000	0.000
404	A	402	PRO	0	0.033	0.004	34.578	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	403	ASP	-1	-0.967	-0.998	33.412	-0.067	-0.067	0.000	0.000	0.000	0.000
406	A	404	GLU	-1	-0.920	-0.968	31.574	-0.070	-0.070	0.000	0.000	0.000	0.000
407	A	405	ILE	0	0.039	0.005	29.503	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	406	LYS	1	0.885	0.950	28.392	0.055	0.055	0.000	0.000	0.000	0.000
409	A	407	ASN	0	-0.064	-0.029	27.501	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	408	ILE	0	0.042	0.035	26.125	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	409	LEU	0	-0.044	-0.031	24.268	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	410	SER	0	-0.103	-0.047	22.828	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	411	GLU	-1	-0.964	-0.988	21.172	-0.156	-0.156	0.000	0.000	0.000	0.000
414	A	412	LYS	1	0.913	0.982	20.001	0.091	0.091	0.000	0.000	0.000	0.000
415	A	413	ARG	1	0.841	0.934	17.039	0.195	0.195	0.000	0.000	0.000	0.000
416	A	414	GLY	0	0.023	0.013	20.304	0.007	0.007	0.000	0.000	0.000	0.000
417	A	415	VAL	0	-0.027	-0.026	21.171	0.006	0.006	0.000	0.000	0.000	0.000
418	A	416	ILE	0	0.003	-0.008	24.777	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	417	LEU	0	-0.022	-0.004	27.987	0.006	0.006	0.000	0.000	0.000	0.000
420	A	418	VAL	0	0.034	0.033	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	419	PRO	0	0.008	0.016	34.222	0.004	0.004	0.000	0.000	0.000	0.000
422	A	420	PHE	0	-0.018	-0.003	37.640	0.000	0.000	0.000	0.000	0.000	0.000
423	A	421	LYS	1	0.929	0.952	39.419	0.025	0.025	0.000	0.000	0.000	0.000
424	A	422	GLU	-1	-0.951	-0.971	42.360	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	423	GLU	-1	-0.938	-0.978	44.027	-0.028	-0.028	0.000	0.000	0.000	0.000
426	A	424	ILE	0	-0.014	0.015	39.858	0.001	0.001	0.000	0.000	0.000	0.000
427	A	425	TYR	0	-0.025	-0.022	37.250	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	426	ASN	0	0.011	-0.013	40.736	0.001	0.001	0.000	0.000	0.000	0.000
429	A	427	GLU	-1	-0.904	-0.960	37.947	-0.025	-0.025	0.000	0.000	0.000	0.000
430	A	428	GLU	-1	-0.906	-0.942	38.284	-0.033	-0.033	0.000	0.000	0.000	0.000
431	A	429	LEU	0	0.057	0.019	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	430	GLU	-1	-0.772	-0.870	32.914	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	431	GLU	-1	-0.984	-0.957	34.273	-0.038	-0.038	0.000	0.000	0.000	0.000
434	A	432	LYS	1	0.913	0.962	36.441	0.041	0.041	0.000	0.000	0.000	0.000
435	A	433	VAL	0	-0.086	-0.071	31.502	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	434	GLU	-1	-0.921	-0.960	31.267	-0.067	-0.067	0.000	0.000	0.000	0.000
437	A	435	ALA	0	-0.101	-0.050	28.252	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	436	THR	0	-0.037	-0.046	28.460	0.004	0.004	0.000	0.000	0.000	0.000
439	A	437	ILE	0	-0.066	-0.023	29.752	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	438	LEU	0	-0.047	-0.023	26.344	0.004	0.004	0.000	0.000	0.000	0.000
441	A	439	GLY	0	0.012	0.004	30.854	0.005	0.005	0.000	0.000	0.000	0.000
442	A	440	GLU	-1	-0.969	-0.971	34.135	-0.016	-0.016	0.000	0.000	0.000	0.000
443	A	441	THR	0	0.026	0.004	31.575	0.002	0.002	0.000	0.000	0.000	0.000
444	A	442	GLU	-1	-0.909	-0.947	34.307	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	443	TYR	0	0.040	0.024	26.858	0.000	0.000	0.000	0.000	0.000	0.000
446	A	444	LYS	1	0.907	0.980	29.150	0.017	0.017	0.000	0.000	0.000	0.000
447	A	445	GLY	0	0.050	0.026	35.038	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	446	ASN	0	-0.039	-0.026	38.659	0.001	0.001	0.000	0.000	0.000	0.000
449	A	447	LYS	1	0.962	0.960	37.190	0.011	0.011	0.000	0.000	0.000	0.000
450	A	448	TYR	0	-0.041	-0.048	33.824	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	449	ILE	0	0.003	-0.001	33.550	0.003	0.003	0.000	0.000	0.000	0.000
452	A	450	ALA	0	-0.010	0.001	29.395	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	451	ILE	0	0.027	0.012	29.301	0.002	0.002	0.000	0.000	0.000	0.000
454	A	452	ALA	0	0.024	0.004	24.554	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	453	LYS	1	0.993	1.015	22.155	0.082	0.082	0.000	0.000	0.000	0.000
456	A	454	THR	0	0.064	0.036	22.917	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	455	TYR	-1	-1.030	-1.007	15.621	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ACE )